tert-butyl N-[carbamoyl-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]amino]carbamate

C26H34F2N4O5S — CID 121432467

IUPACtert-butyl N-[carbamoyl-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]amino]carbamate
SMILESCC(c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F)N(NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C26H34F2N4O5S/c1-16-11-12-23(18-9-7-6-8-10-18)38(35,36)31(16)15-19-13-22(28)20(14-21(19)27)17(2)32(24(29)33)30-25(34)37-26(3,4)5/h6-10,13-14,16-17,23H,11-12,15H2,1-5H3,(H2,29,33)(H,30,34)/t16-,17?,23+/m0/s1
InChIKeyVNYNCEXOZVRFIH-BJZPFVDKSA-N
MW552.64 g/mol
LogP4.90
Rot. Bonds5

About tert-butyl N-[carbamoyl-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]amino]carbamate

tert-butyl N-[carbamoyl-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]amino]carbamate (PubChem CID 121432467) has the molecular formula C26H34F2N4O5S and a molecular weight of 552.64 g/mol. Its IUPAC name is tert-butyl N-[carbamoyl-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[carbamoyl-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]amino]carbamate
PubChem CID121432467
Molecular FormulaC26H34F2N4O5S
Molecular Weight552.64 g/mol
Exact Mass552.22
IUPAC Nametert-butyl N-[carbamoyl-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]amino]carbamate
SMILESCC(c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F)N(NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C26H34F2N4O5S/c1-16-11-12-23(18-9-7-6-8-10-18)38(35,36)31(16)15-19-13-22(28)20(14-21(19)27)17(2)32(24(29)33)30-25(34)37-26(3,4)5/h6-10,13-14,16-17,23H,11-12,15H2,1-5H3,(H2,29,33)(H,30,34)/t16-,17?,23+/m0/s1
InChIKeyVNYNCEXOZVRFIH-BJZPFVDKSA-N
XLogP4.90
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.64
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[carbamoyl-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]amino]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]carbamate
CID 121432463
1-amino-1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]urea
CID 121432464
[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoyl-methylamino]urea
CID 121432508
1-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]-1-methylurea
CID 121432525
tert-butyl [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 121432550
tert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-N-hydroxycarbamate
CID 121432551
tert-butyl N-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamate
CID 129114718
1-Amino-1-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]urea
CID 145101787
tert-butyl N-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethylamino]carbamate
CID 145101841
tert-butyl N-[carbamoyl-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]amino]carbamate
CID 145101857

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[carbamoyl-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]amino]carbamate?
The IUPAC name of tert-butyl N-[carbamoyl-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]amino]carbamate (CID 121432467) is tert-butyl N-[carbamoyl-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[carbamoyl-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[carbamoyl-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]amino]carbamate is CC(c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F)N(NC(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl N-[carbamoyl-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]amino]carbamate?
The InChIKey is VNYNCEXOZVRFIH-BJZPFVDKSA-N. The full InChI is InChI=1S/C26H34F2N4O5S/c1-16-11-12-23(18-9-7-6-8-10-18)38(35,36)31(16)15-19-13-22(28)20(14-21(19)27)17(2)32(24(29)33)30-25(34)37-26(3,4)5/h6-10,13-14,16-17,23H,11-12,15H2,1-5H3,(H2,29,33)(H,30,34)/t16-,17?,23+/m0/s1.
What are the key properties of tert-butyl N-[carbamoyl-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]amino]carbamate?
tert-butyl N-[carbamoyl-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]amino]carbamate has a molecular weight of 552.64 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[carbamoyl-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]amino]carbamate is sourced from PubChem (CID 121432467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).